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Pierre-Francois Loos 2022-04-11 16:00:06 +02:00
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Manuscript/CBD.tex
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@ -66,7 +66,7 @@
% addresses
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\newcommand{\CEISAM}{NantesUniversit\'e, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\newcommand{\CEISAM}{Nantes Universit\'e, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\title{Reference Energies for Cyclobutadiene: Automerization and Excited States}
@ -146,7 +146,7 @@ Finally, our conclusions are drawn in Sec.~\ref{sec:conclusion}.
%%% FIGURE 1 %%%
\begin{figure}
\includegraphics[width=\linewidth]{figure1}
\includegraphics[width=\linewidth]{fig1}
\caption{Pictorial representation of the ground and lowest excited states of CBD and the properties under investigation.
The singlet ground state (S) and triplet (T) properties are colored in black and red, respectively.
The automerization barrier (AB) is also represented.}
@ -381,7 +381,7 @@ CCSDTQ & $7.51$ & $[ 7.89]$\fnm[4]& $[\bf 8.93]$\fnm[5]& $[ 9.11]$\fnm[6]\\
%%% FIGURE II %%%
\begin{figure*}
\includegraphics[width=0.8\linewidth]{AB_AVTZ}
\includegraphics[width=0.8\linewidth]{fig2}
\caption{Error (with respect to the TBE) in the automerization barrier (in \si{\kcalmol}) of CBD at various levels of theory using the aug-cc-pVTZ basis.
See {\SupInf} for the total energies.}
\label{fig:AB}
@ -594,7 +594,7 @@ CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\
%%% FIGURE III %%%
\begin{figure*}
\includegraphics[width=0.8\linewidth]{D2h}
\includegraphics[width=0.8\linewidth]{fig3}
\caption{Vertical excitation energies of the {\tBoneg}, {\sBoneg}, and {\twoAg} states at the {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state using the aug-cc-pVTZ basis.
See {\SupInf} for the raw data.}
\label{fig:D2h}
@ -793,7 +793,7 @@ CIPSI & 6-31+G(d) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\
%%% FIGURE IV %%%
\begin{figure*}
\includegraphics[width=0.8\linewidth]{D4h}
\includegraphics[width=0.8\linewidth]{fig4}
\caption{Vertical excitation energies (in \si{\eV}) of the {\Atwog}, {\Aoneg}, and {\Btwog} states at the {\Dfour} square-planar equilibrium geometry of the {\Atwog} state using the aug-cc-pVTZ basis.
See {\SupInf} for the raw data.}
\label{fig:D4h}

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@ -63,7 +63,7 @@
% addresses
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\newcommand{\CEISAM}{4Nantes Universit\'e, CNRS, CEISAM UMR-6230, Nantes F-44000, France.}
\newcommand{\CEISAM}{Nantes Universit\'e, CNRS, CEISAM UMR-6230, Nantes F-44000, France.}
\begin{document}